Molecule card · MolClass #52538
842416
842416: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 842416Mitochondrial Fusion · compound_name
- MolClass ID
- 52538
- InChIKey
- AVYINTPRJGWUCL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccccn1)Nc2cccc(c2Cl)Cl
- Standard InChI
- InChI=1S/C14H10Cl2N2O3/c15-9-4-3-6-10(13(9)16)18-12(19)8-21-14(20)11-5-1-2-7-17-11/h1-7H,8H2,(H,18,19)
- Stored Murcko scaffold
- n1ccccc1[CH]OC[CH]Nc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.147 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.777
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 842416